ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate

C29H30FNO5 — CID 21110623

IUPACethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(CCc3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C29H30FNO5/c1-4-35-29(33)28(32)31-25-16-18(2)27(24-7-5-6-23(24)25)36-22-14-15-26(34-3)20(17-22)11-8-19-9-12-21(30)13-10-19/h9-10,12-17H,4-8,11H2,1-3H3,(H,31,32)
InChIKeyGYPZVSUBBYELQY-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.71
Rot. Bonds8

About ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate

ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate (PubChem CID 21110623) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate
PubChem CID21110623
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Nameethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(CCc3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C29H30FNO5/c1-4-35-29(33)28(32)31-25-16-18(2)27(24-7-5-6-23(24)25)36-22-14-15-26(34-3)20(17-22)11-8-19-9-12-21(30)13-10-19/h9-10,12-17H,4-8,11H2,1-3H3,(H,31,32)
InChIKeyGYPZVSUBBYELQY-UHFFFAOYSA-N
XLogP5.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 21110679
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
2-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 10151541
N-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-methoxyphenoxy]phenyl]-2-ethoxy-2-hydroxyacetamide
CID 166762395
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325
ethyl 2-(2,5-dimethoxy-4-methylanilino)-2-oxoacetate
CID 115141832
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
1-N-(2,5-dimethoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137764
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate (CID 21110623) is ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(CCc3ccc(F)cc3)c2)c2c1CCC2.
What is the InChIKey of ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate?
The InChIKey is GYPZVSUBBYELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-4-35-29(33)28(32)31-25-16-18(2)27(24-7-5-6-23(24)25)36-22-14-15-26(34-3)20(17-22)11-8-19-9-12-21(30)13-10-19/h9-10,12-17H,4-8,11H2,1-3H3,(H,31,32).
What are the key properties of ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate?
ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate has a molecular weight of 491.56 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate is sourced from PubChem (CID 21110623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).